Nd12C6I17
Alexandria ALEXAlex-ID: agm005264093 · 空间群: C2/c (#15)
基础信息
化学式
Nd12C6I17
Alex-ID
agm005264093
元素数
3
位点数
70
空间群
C2/c (#15)
晶系
monoclinic
体积
2,498.26
ų
晶胞参数 a
12.0017
Å
晶胞参数 b
12.0017
Å
晶胞参数 c
19.3772
Å
α 角
88.72
°
β 角
88.72
°
γ 角
63.56
°
组成
元素组成（原子分数）
组成信息
化学式
Nd12C6I17
Nd
24.00 · 34.3%
C
12.00 · 17.1%
I
34.00 · 48.6%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.1345
eV/atom
校正后总能量
-357.3413
eV
原始总能量
-357.3413
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
7.9003
总磁矩
1.4330
μB
其他信息
原型 ID
A6B12C17_0_spg15
分解产物
Nd12C6I17
计算时间
2023-04-28 11:25:55.954098
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264093).
文献引用
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005264093
data_agm005264093
_cell_length_a 12.00168
_cell_length_b 12.00168
_cell_length_c 19.37725
_cell_angle_alpha 88.72453
_cell_angle_beta 88.72453
_cell_angle_gamma 63.55797
_cell_volume 2498.25785
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nd1 Nd 0.01833 0.07879 0.15151 1.00000
Nd2 Nd 0.19470 0.66079 0.71195 1.00000
Nd3 Nd 0.70948 0.29759 0.02149 1.00000
Nd4 Nd 0.80530 0.33921 0.28805 1.00000
Nd5 Nd 0.89369 0.42479 0.11562 1.00000
Nd6 Nd 0.57521 0.10631 0.38438 1.00000
Nd7 Nd 0.35900 0.36104 0.05207 1.00000
Nd8 Nd 0.64100 0.63896 0.94793 1.00000
Nd9 Nd 0.42479 0.89369 0.61562 1.00000
Nd10 Nd 0.54929 0.53187 0.62715 1.00000
Nd11 Nd 0.53187 0.54929 0.12715 1.00000
Nd12 Nd 0.07879 0.01833 0.65151 1.00000
Nd13 Nd 0.36104 0.35900 0.55207 1.00000
Nd14 Nd 0.33921 0.80530 0.78805 1.00000
Nd15 Nd 0.10631 0.57521 0.88438 1.00000
Nd16 Nd 0.70241 0.29052 0.47852 1.00000
Nd17 Nd 0.29759 0.70948 0.52148 1.00000
Nd18 Nd 0.98167 0.92121 0.84849 1.00000
Nd19 Nd 0.63896 0.64100 0.44793 1.00000
Nd20 Nd 0.45071 0.46813 0.37285 1.00000
Nd21 Nd 0.92121 0.98167 0.34849 1.00000
Nd22 Nd 0.66079 0.19470 0.21195 1.00000
Nd23 Nd 0.29052 0.70241 0.97852 1.00000
Nd24 Nd 0.46813 0.45071 0.87285 1.00000
C1 C 0.46837 0.46695 0.51211 1.00000
C2 C 0.53305 0.53163 0.98789 1.00000
C3 C 0.25770 0.82946 0.65285 1.00000
C4 C 0.53163 0.53305 0.48789 1.00000
C5 C 0.36757 0.71756 0.64975 1.00000
C6 C 0.28244 0.63243 0.85025 1.00000
C7 C 0.17054 0.74230 0.84715 1.00000
C8 C 0.46695 0.46837 0.01211 1.00000
C9 C 0.74230 0.17054 0.34715 1.00000
C10 C 0.82946 0.25770 0.15285 1.00000
C11 C 0.63243 0.28244 0.35025 1.00000
C12 C 0.71756 0.36757 0.14975 1.00000
I1 I 0.09628 0.60381 0.04944 1.00000
I2 I 0.78397 0.82340 0.39951 1.00000
I3 I 0.60325 0.10712 0.06237 1.00000
I4 I 0.00000 0.00000 0.00000 1.00000
I5 I 0.90372 0.39619 0.95056 1.00000
I6 I 0.80778 0.28146 0.63616 1.00000
I7 I 0.04021 0.49990 0.74835 1.00000
I8 I 0.88779 0.90962 0.19793 1.00000
I9 I 0.39619 0.90372 0.45056 1.00000
I10 I 0.19222 0.71854 0.36384 1.00000
I11 I 0.57277 0.62748 0.29090 1.00000
I12 I 0.95979 0.50010 0.25165 1.00000
I13 I 0.60381 0.09628 0.54944 1.00000
I14 I 0.10712 0.60325 0.56237 1.00000
I15 I 0.62748 0.57277 0.79090 1.00000
I16 I 0.09038 0.11221 0.30207 1.00000
I17 I 0.89288 0.39675 0.43763 1.00000
I18 I 0.49990 0.04021 0.24835 1.00000
I19 I 0.82340 0.78397 0.89951 1.00000
I20 I 0.39675 0.89288 0.93763 1.00000
I21 I 0.28146 0.80778 0.13616 1.00000
I22 I 0.31499 0.29076 0.90237 1.00000
I23 I 0.50010 0.95979 0.75165 1.00000
I24 I 0.21603 0.17660 0.60049 1.00000
I25 I 0.68501 0.70924 0.09763 1.00000
I26 I 0.42723 0.37252 0.70910 1.00000
I27 I 0.17660 0.21603 0.10049 1.00000
I28 I 0.29076 0.31499 0.40237 1.00000
I29 I 0.71854 0.19222 0.86384 1.00000
I30 I 0.70924 0.68501 0.59763 1.00000
I31 I 0.11221 0.09038 0.80207 1.00000
I32 I 0.90962 0.88779 0.69793 1.00000
I33 I 0.37252 0.42723 0.20910 1.00000
I34 I 0.00000 0.00000 0.50000 1.00000
